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ID: ALA4473365
Max Phase: Preclinical
Molecular Formula: C28H36ClN7O4S
Molecular Weight: 602.16
Molecule Type: Unknown
Associated Items:
ID: ALA4473365
Max Phase: Preclinical
Molecular Formula: C28H36ClN7O4S
Molecular Weight: 602.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
Standard InChI: InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
Standard InChI Key: GDRLJBDXWDATLA-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 602.16 | Molecular Weight (Monoisotopic): 601.2238 | AlogP: 4.93 | #Rotatable Bonds: 13 |
Polar Surface Area: 128.79 | Molecular Species: BASE | HBA: 10 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.57 | CX Basic pKa: 8.87 | CX LogP: 4.69 | CX LogD: 3.21 |
Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -1.40 |
1. Jang J, Son JB, To C, Bahcall M, Kim SY, Kang SY, Mushajiang M, Lee Y, Jänne PA, Choi HG, Gray NS.. (2017) Discovery of a potent dual ALK and EGFR T790M inhibitor., 136 [PMID:28528303] [10.1016/j.ejmech.2017.04.079] |
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